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BioLiP

PDB CCD ID: 8MB
Number of entries in BioLiP: 1
Chemical formula: C10 H10 O2
InChI: InChI=1S/C10H10O2/c1-8-2-4-9(5-3-8)6-7-10(11)12/h2-7H,1H3,(H,11,12)/b7-6+
InChIKey: RURHILYUWQEGOS-VOTSOKGWSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6Cc1ccc(cc1)C=CC(=O)O
CACTVS 3.385Cc1ccc(cc1)/C=C/C(O)=O
CACTVS 3.385Cc1ccc(cc1)C=CC(O)=O
OpenEye OEToolkits 2.0.6Cc1ccc(cc1)/C=C/C(=O)O
Name:(~{E})-3-(4-methylphenyl)prop-2-enoic acid
ChEMBL: CHEMBL450836
ZINC: ZINC000000145556
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).

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